(2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide

C27H42N4O5S — CID 142087256

IUPAC(2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)NC1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C27H42N4O5S/c1-19(2)17-23(29-25(33)15-13-21-9-5-4-6-10-21)27(34)30-22-14-12-20(3)31(18-24(22)32)37(35,36)26-11-7-8-16-28-26/h7-8,11,16,19-23H,4-6,9-10,12-15,17-18H2,1-3H3,(H,29,33)(H,30,34)/t20-,22?,23+/m1/s1
InChIKeyZMHFCTBAOAXUCR-FQXDTITESA-N
MW534.72 g/mol
LogP3.20
Rot. Bonds10

About (2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide

(2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide (PubChem CID 142087256) has the molecular formula C27H42N4O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is (2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide
PubChem CID142087256
Molecular FormulaC27H42N4O5S
Molecular Weight534.72 g/mol
Exact Mass534.29
IUPAC Name(2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)NC1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C27H42N4O5S/c1-19(2)17-23(29-25(33)15-13-21-9-5-4-6-10-21)27(34)30-22-14-12-20(3)31(18-24(22)32)37(35,36)26-11-7-8-16-28-26/h7-8,11,16,19-23H,4-6,9-10,12-15,17-18H2,1-3H3,(H,29,33)(H,30,34)/t20-,22?,23+/m1/s1
InChIKeyZMHFCTBAOAXUCR-FQXDTITESA-N
XLogP3.20
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-3-carboxamide
CID 10302818
N-[4-methyl-1-[(7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 21036468
2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide
CID 21036412
(2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide
CID 139968472
N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide
CID 10371249
N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-1,3-dihydropyrazole-2-carboxamide
CID 140500262
N-[(2R)-3-(1-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 10393099
(2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide
CID 91284892
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 54302244
N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 59045864
N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 10031327
N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide
CID 59073604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide?
The IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide (CID 142087256) is (2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide?
The canonical SMILES for (2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide is CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)NC1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of (2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide?
The InChIKey is ZMHFCTBAOAXUCR-FQXDTITESA-N. The full InChI is InChI=1S/C27H42N4O5S/c1-19(2)17-23(29-25(33)15-13-21-9-5-4-6-10-21)27(34)30-22-14-12-20(3)31(18-24(22)32)37(35,36)26-11-7-8-16-28-26/h7-8,11,16,19-23H,4-6,9-10,12-15,17-18H2,1-3H3,(H,29,33)(H,30,34)/t20-,22?,23+/m1/s1.
What are the key properties of (2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide?
(2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide has a molecular weight of 534.72 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide is sourced from PubChem (CID 142087256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).